CID 1987560

577788-98-8

Structural Information

Molecular Formula
C18H16ClN5OS
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)Cl)C3=CC=CC=N3
InChI
InChI=1S/C18H16ClN5OS/c1-2-11-24-17(15-5-3-4-10-20-15)22-23-18(24)26-12-16(25)21-14-8-6-13(19)7-9-14/h2-10H,1,11-12H2,(H,21,25)
InChIKey
SPDLUGYNWNEVSQ-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.07642 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.08370 188.2
[M+Na]+ 408.06564 197.6
[M-H]- 384.06914 193.3
[M+NH4]+ 403.11024 197.3
[M+K]+ 424.03958 189.2
[M+H-H2O]+ 368.07368 177.8
[M+HCOO]- 430.07462 199.1
[M+CH3COO]- 444.09027 197.3
[M+Na-2H]- 406.05109 187.9
[M]+ 385.07587 192.8
[M]- 385.07697 192.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.